| General Information | |
|---|---|
| ZINC ID | AM281 |
| Molecular Weight (Da) | 556 |
| SMILES | Ic1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCOCC1 |
| Molecular Formula | C21H19Cl2IN4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.9 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.36 |
| Activity (Ki) in nM | 12.5893 |
| Polar Surface Area (PSA) | 59.39 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8721466 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.21 |
| Xlogp3 | 5.29 |
| Wlogp | 4.36 |
| Mlogp | 4.27 |
| Silicos-it log p | 4.75 |
| Consensus log p | 4.58 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.000107 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -6.29 |
| Ali solubility (mg/ml) | 0.000287 |
| Ali solubility (mol/l) | 0.00000051 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 0.00000621 |
| Silicos-it solubility (mol/l) | 1.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.878 |
| Logd | 4.38 |
| Logp | 4.913 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.45% |
| Vdss | 0.625 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.137 |
| Cyp1a2-sub | 0.452 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.797 |
| Cl | 6.667 |
| T12 | 0.04 |
| H-ht | 0.377 |
| Dili | 0.964 |
| Roa | 0.421 |
| Fdamdd | 0.103 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.061 |
| Bcf | 2.471 |
| Igc50 | 4.748 |
| Lc50 | 6.037 |
| Lc50dm | 5.943 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.783 |
| Nr-er-lbd | 0.15 |
| Nr-ppar-gamma | 0.737 |
| Sr-are | 0.904 |
| Sr-atad5 | 0.199 |
| Sr-hse | 0.496 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.941 |
| Vol | 431.085 |
| Dense | 1.29 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.472 |
| Synth | 2.622 |
| Fsp3 | 0.238 |
| Mce-18 | 53.077 |
| Natural product-likeness | -1.784 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |